3-methylbenzene-1,2-dicarbaldehyde

• ChemBase ID: 77776
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: O=Cc1c(c(ccc1)C)C=O
• Canonical SMILES: O=Cc1c(C=O)cccc1C
• InChI: InChI=1S/C9H8O2/c1-7-3-2-4-8(5-10)9(7)6-11/h2-6H,1H3
• InChIKey: NNKWUQPMNHINIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzene-1,2-dicarbaldehyde
• IUPAC Traditional name: 3-methylbenzene-1,2-dicarbaldehyde
• Synonyms: 3-Methylbenzene-1,2-dicarboxaldehyde; Toluene-2,3-dicarboxaldehyde

Database IDs

• CAS Number: 147119-69-5
• PubChem SID: 162042645
• PubChem CID: 19003698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9116719
• LogD (pH = 7.4): 1.9116719
• Log P: 1.9116719
• Molar Refractivity: 44.2672 cm^3
• Polarizability: 15.880649 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant